N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 768469
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)C1=NNC(=O)CC1
• Canonical SMILES: CC(n1nccc1NC(=O)C1=NNC(=O)CC1)CC
• InChI: InChI=1S/C12H17N5O2/c1-3-8(2)17-10(6-7-13-17)14-12(19)9-4-5-11(18)16-15-9/h6-8H,3-5H2,1-2H3,(H,14,19)(H,16,18)
• InChIKey: RPTLYMBMFOWSJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[2-(sec-butyl)pyrazol-3-yl]-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-(1-sec-butyl-1H-pyrazol-5-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.611661
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.78458446
• LogD (pH = 7.4): 0.7846283
• Log P: 0.7846529
• 摩尔折射率: 81.2877 cm^3
• 极化性: 26.106174 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -1.67
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 4